2-(3-amino-2-methylphenyl)sulfonylacetonitrile

C9H10N2O2S — CID 81190225

IUPAC2-(3-amino-2-methylphenyl)sulfonylacetonitrile
SMILESCc1c(N)cccc1S(=O)(=O)CC#N
InChIInChI=1S/C9H10N2O2S/c1-7-8(11)3-2-4-9(7)14(12,13)6-5-10/h2-4H,6,11H2,1H3
InChIKeyIECBMXZQVZCNNI-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.87
Rot. Bonds2

About 2-(3-amino-2-methylphenyl)sulfonylacetonitrile

2-(3-amino-2-methylphenyl)sulfonylacetonitrile (PubChem CID 81190225) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 2-(3-amino-2-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(3-amino-2-methylphenyl)sulfonylacetonitrile
PubChem CID81190225
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name2-(3-amino-2-methylphenyl)sulfonylacetonitrile
SMILESCc1c(N)cccc1S(=O)(=O)CC#N
InChIInChI=1S/C9H10N2O2S/c1-7-8(11)3-2-4-9(7)14(12,13)6-5-10/h2-4H,6,11H2,1H3
InChIKeyIECBMXZQVZCNNI-UHFFFAOYSA-N
XLogP0.87
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenyl)sulfonylacetonitrile
CID 21255004
3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81191239
2-methyl-3-(3-phenylpropylsulfonyl)aniline
CID 81190311
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43577683
3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline
CID 81190970
sodium 3-amino-2-methylbenzenesulfonate
CID 101303613
3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
CID 81190401
2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline
CID 81190653
2-(3-amino-2-methylphenyl)sulfonyl-N-carbamoylacetamide
CID 81190318
2-(3-amino-2-methylphenyl)sulfonyl-N-ethylacetamide
CID 81190734
2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline
CID 60892582
3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
CID 43347895

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(3-amino-2-methylphenyl)sulfonylacetonitrile (CID 81190225) is 2-(3-amino-2-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(3-amino-2-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(3-amino-2-methylphenyl)sulfonylacetonitrile is Cc1c(N)cccc1S(=O)(=O)CC#N.
What is the InChIKey of 2-(3-amino-2-methylphenyl)sulfonylacetonitrile?
The InChIKey is IECBMXZQVZCNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-7-8(11)3-2-4-9(7)14(12,13)6-5-10/h2-4H,6,11H2,1H3.
What are the key properties of 2-(3-amino-2-methylphenyl)sulfonylacetonitrile?
2-(3-amino-2-methylphenyl)sulfonylacetonitrile has a molecular weight of 210.26 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 81190225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).